3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide

• ChemBase编号: 418847
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C26H32N4O2/c1-19-4-3-5-23(16-19)28-25(31)11-6-20-12-14-30(15-13-20)18-22-17-27-29-26(22)21-7-9-24(32-2)10-8-21/h3-5,7-10,16-17,20H,6,11-15,18H2,1-2H3,(H,27,29)(H,28,31)
• InChIKey: FBLJHHAYKSRALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide
• 别名: 3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.04525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5054804
• LogD (pH = 7.4): 3.055699
• Log P: 4.748235
• 摩尔折射率: 130.392 cm^3
• 极化性: 50.555935 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.58
• LOG S: -5.43
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7